Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | Ag | 3217 | 3070 | 10 | Ag | 3060 | Ag | ||
2 | Ag | 3191 | 3044 | 13 | Ag | 3031 | Ag | ||
3 | Ag | 1651 | 1575 | -2 | Ag | 1577 | Ag | ||
4 | Ag | 1500 | 1431 | -29 | Ag | 1460 | Ag | ||
5 | Ag | 1426 | 1361 | -15 | Ag | 1376 | Ag | ||
6 | Ag | 1189 | 1134 | -11 | Ag | 1145 | Ag | ||
7 | Ag | 1048 | 1000 | -25 | Ag | 1025 | Ag | ||
8 | Ag | 781 | 745 | -13 | Ag | 758 | Ag | ||
9 | Ag | 517 | 493 | -19 | Ag | 512 | Ag | ||
10 | Au | 895 | 854 | -116 | Au | 970 | Au | ||
11 | Au | 825 | 787 | -54 | Au | 841 | Au | ||
12 | Au | 477 | 455 | -126 | Au | 581 | Au | ||
13 | Au | 181 | 172 | -23 | Au | 195 | Au | ||
14 | B1g | 919 | 877 | -66 | B1g | 943 | B2g | ||
15 | B1g | 719 | 686 | -31 | B1g | 717 | B2g | ||
16 | B1g | 368 | 351 | -35 | B1g | 386 | B2g | ||
17 | B1u | 3204 | 3057 | -8 | B1u | 3065 | B2u | ||
18 | B1u | 3184 | 3038 | -20 | B1u | 3058 | B2u | ||
19 | B1u | 1667 | 1590 | -5 | B1u | 1595 | B2u | ||
20 | B1u | 1422 | 1356 | -33 | B1u | 1389 | B2u | ||
21 | B1u | 1291 | 1231 | -34 | B1u | 1265 | B2u | ||
22 | B1u | 1153 | 1100 | -25 | B1u | 1125 | B2u | ||
23 | B1u | 803 | 766 | 13 | B1u | 753 | B2u | ||
24 | B1u | 360 | 343 | -16 | B1u | 359 | B2u | ||
25 | B2g | 925 | 883 | -97 | B2g | 980 | B3g | ||
26 | B2g | 835 | 797 | -79 | B2g | 876 | B3g | ||
27 | B2g | 438 | 418 | -352 | B2g | 770 | B3g | ||
28 | B2g | 224i | 213i | -674 | B2g | 461 | B3g | ||
29 | B2u | 3216 | 3069 | -21 | B2u | 3090 | B3u | ||
30 | B2u | 3188 | 3041 | 14 | B2u | 3027 | B3u | ||
31 | B2u | 1563 | 1491 | -15 | B2u | 1506 | B3u | ||
32 | B2u | 1385 | 1322 | -39 | B2u | 1361 | B3u | ||
33 | B2u | 1226 | 1170 | -39 | B2u | 1209 | B3u | ||
34 | B2u | 1149 | 1096 | -42 | B2u | 1138 | B3u | ||
35 | B2u | 1027 | 979 | -29 | B2u | 1008 | B3u | ||
36 | B2u | 626 | 598 | -20 | B2u | 618 | B3u | ||
37 | B3g | 3203 | 3056 | -36 | B3g | 3092 | B1g | ||
38 | B3g | 3183 | 3037 | -23 | B3g | 3060 | B1g | ||
39 | B3g | 1710 | 1632 | 8 | B3g | 1624 | B1g | ||
40 | B3g | 1502 | 1433 | -5 | B3g | 1438 | B1g | ||
41 | B3g | 1269 | 1211 | -28 | B3g | 1239 | B1g | ||
42 | B3g | 1178 | 1124 | -34 | B3g | 1158 | B1g | ||
43 | B3g | 940 | 897 | -38 | B3g | 935 | B1g | ||
44 | B3g | 515 | 491 | -15 | B3g | 506 | B1g | ||
45 | B3u | 923 | 881 | -77 | B3u | 958 | B1u | ||
46 | B3u | 774 | 739 | -43 | B3u | 782 | B1u | ||
47 | B3u | 455 | 434 | -42 | B3u | 476 | B1u | ||
48 | B3u | 166 | 158 | -18 | B3u | 176 | B1u |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.